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Any computational chemists in the house?

  1. May 22, 2005 #1
    I was wondering if anyone on here does any computational chemistry. I am starting to become very interested in comp. chem., possibly as a career. what are some good schools that have physical/comp. chem programs? any good websites that describe in more detail what comp. chem is exactly about? what does the future job market look like for a comp. chemist?
  2. jcsd
  3. May 22, 2005 #2
    Computational chemistry is a rather broad term that includes everything from numerically solving ODEs and PDEs (reaction dynamics), statistcal mechanics, molecular mechanics, and molecular orbital theory (quantum chemistry). If you could be a little more specific it would help. As for schools, well it's not the school that's important, but rather the professor you due your work with. Work the literature to see who's who these days (I'm a little out dated here). I'd suggest J. Chem. Phys., J. Quantum Chemistry, J. Phys. Chem., and J. Am. Chem. Soc.
  4. May 22, 2005 #3
    One of the fundamental theories used in most computational chemistry is quantum mechanics so here's a link to the basics:

    http://cmm.info.nih.gov/modeling/guide_documents/quantum_mechanics_document.html [Broken]
    Last edited by a moderator: May 2, 2017
  5. May 22, 2005 #4
    I was mostly interested in doing comp. chem in the pharmaceutical industry. I know the comp. chemists where I work use comp. chem to predict binding constants of compounds that we make in the lab for a targeted receptor.
  6. May 22, 2005 #5
    OK it's molecular dynamics your interested in check out this link:

    http://cmm.info.nih.gov/modeling/guide_documents/molecular_dynamics_document.html [Broken]
    Last edited by a moderator: May 2, 2017
  7. May 22, 2005 #6
    thanks for the advice!
  8. May 23, 2005 #7


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    Last edited by a moderator: May 2, 2017
  9. May 23, 2005 #8
    thanks for the info
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